4-[[2-(5-bromo-7-methoxy-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]butanoic acid

C17H21BrN2O5 — CID 170324284

IUPAC4-[[2-(5-bromo-7-methoxy-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]butanoic acid
SMILESCOc1cc(Br)cc2c1N(CC(=O)NCCCC(=O)O)C(=O)C2(C)C
InChIInChI=1S/C17H21BrN2O5/c1-17(2)11-7-10(18)8-12(25-3)15(11)20(16(17)24)9-13(21)19-6-4-5-14(22)23/h7-8H,4-6,9H2,1-3H3,(H,19,21)(H,22,23)
InChIKeyDUXIHYFZFGXJQT-UHFFFAOYSA-N
MW413.27 g/mol
LogP2.06
Rot. Bonds7

About 4-[[2-(5-bromo-7-methoxy-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]butanoic acid

4-[[2-(5-bromo-7-methoxy-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]butanoic acid (PubChem CID 170324284) has the molecular formula C17H21BrN2O5 and a molecular weight of 413.27 g/mol. Its IUPAC name is 4-[[2-(5-bromo-7-methoxy-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[2-(5-bromo-7-methoxy-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]butanoic acid
PubChem CID170324284
Molecular FormulaC17H21BrN2O5
Molecular Weight413.27 g/mol
Exact Mass412.06
IUPAC Name4-[[2-(5-bromo-7-methoxy-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]butanoic acid
SMILESCOc1cc(Br)cc2c1N(CC(=O)NCCCC(=O)O)C(=O)C2(C)C
InChIInChI=1S/C17H21BrN2O5/c1-17(2)11-7-10(18)8-12(25-3)15(11)20(16(17)24)9-13(21)19-6-4-5-14(22)23/h7-8H,4-6,9H2,1-3H3,(H,19,21)(H,22,23)
InChIKeyDUXIHYFZFGXJQT-UHFFFAOYSA-N
XLogP2.06
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.27
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(5-bromo-7-methoxy-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]butanoic acid?
The IUPAC name of 4-[[2-(5-bromo-7-methoxy-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]butanoic acid (CID 170324284) is 4-[[2-(5-bromo-7-methoxy-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]butanoic acid.
What is the SMILES notation for 4-[[2-(5-bromo-7-methoxy-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]butanoic acid?
The canonical SMILES for 4-[[2-(5-bromo-7-methoxy-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]butanoic acid is COc1cc(Br)cc2c1N(CC(=O)NCCCC(=O)O)C(=O)C2(C)C.
What is the InChIKey of 4-[[2-(5-bromo-7-methoxy-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]butanoic acid?
The InChIKey is DUXIHYFZFGXJQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN2O5/c1-17(2)11-7-10(18)8-12(25-3)15(11)20(16(17)24)9-13(21)19-6-4-5-14(22)23/h7-8H,4-6,9H2,1-3H3,(H,19,21)(H,22,23).
What are the key properties of 4-[[2-(5-bromo-7-methoxy-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]butanoic acid?
4-[[2-(5-bromo-7-methoxy-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]butanoic acid has a molecular weight of 413.27 g/mol, XLogP of 2.06, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(5-bromo-7-methoxy-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]butanoic acid is sourced from PubChem (CID 170324284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).